(3aS,5bR,9S,11aR)-1,9-dihydroxy-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13a,13b-tetradecahydrocyclopenta[a]chrysen-13-one
PubChem CID: 5315972
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| Topological Polar Surface Area | 57.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 891.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3aS,5bR,9S,11aR)-1,9-dihydroxy-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13a,13b-tetradecahydrocyclopenta[a]chrysen-13-one |
| Prediction Hob | 0.0 |
| Xlogp | 6.8 |
| Molecular Formula | C30H48O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GLJDNMFMXKXNHP-GQBSJFBGSA-N |
| Fcsp3 | 0.9 |
| Logs | -5.033 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.369 |
| Compound Name | (3aS,5bR,9S,11aR)-1,9-dihydroxy-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13a,13b-tetradecahydrocyclopenta[a]chrysen-13-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 456.36 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 456.36 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 456.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.889608200000001 |
| Inchi | InChI=1S/C30H48O3/c1-18(2)30(33)16-14-26(5)13-15-29(8)23(24(26)30)19(31)17-21-27(6)11-10-22(32)25(3,4)20(27)9-12-28(21,29)7/h20-24,32-33H,1,9-17H2,2-8H3/t20?,21?,22-,23?,24?,26-,27-,28+,29?,30?/m0/s1 |
| Smiles | CC(=C)C1(CC[C@]2(C1C3C(=O)CC4[C@]5(CC[C@@H](C(C5CC[C@]4(C3(CC2)C)C)(C)C)O)C)C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Clerodendrum Trichotomum (Plant) Rel Props:Source_db:cmaup_ingredients